LAPSE:2023.8239
Published Article

LAPSE:2023.8239
Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation
February 24, 2023
Abstract
Deep-water gas well testing is a key technology for obtaining reservoir production and physical property parameters. However, gas hydrates could easily form and cause blockage in the low-temperature and high-pressure environment on the seafloor. Therefore, it is extremely important to inhibit hydrate growth in deep-water operations. Ionic liquid is a type of hydrate inhibitor with both thermodynamic and kinetic effects. However, its intrinsic inhibiting mechanism is still unclear. By using molecular dynamics simulation, the growth process of methane hydrate in the 1-ethyl-3-methylimidazole chloride (EMIM-Cl)-containing system at the pressure of 15 MPa and temperature of 273.15 K was studied. The system energy and angular order parameters (AOP) were extracted as the evaluation indicators. It was found that the time for the complete growth of methane hydrate in the EMIM-Cl-containing system was about 10 ns, longer than that in the pure water, indicating that EMIM-Cl showed an obvious inhibition effect to hydrate growth. The results also implied that the joint action of hydrogen bond and steric hindrance might be the inhibition mechanism of EMIM-Cl. Some six-membered rings in hydrate crystal large cage structures evolved from five-membered rings under the effect of EMIM, which partly contributed to the delay of hydrate formation.
Deep-water gas well testing is a key technology for obtaining reservoir production and physical property parameters. However, gas hydrates could easily form and cause blockage in the low-temperature and high-pressure environment on the seafloor. Therefore, it is extremely important to inhibit hydrate growth in deep-water operations. Ionic liquid is a type of hydrate inhibitor with both thermodynamic and kinetic effects. However, its intrinsic inhibiting mechanism is still unclear. By using molecular dynamics simulation, the growth process of methane hydrate in the 1-ethyl-3-methylimidazole chloride (EMIM-Cl)-containing system at the pressure of 15 MPa and temperature of 273.15 K was studied. The system energy and angular order parameters (AOP) were extracted as the evaluation indicators. It was found that the time for the complete growth of methane hydrate in the EMIM-Cl-containing system was about 10 ns, longer than that in the pure water, indicating that EMIM-Cl showed an obvious inhibition effect to hydrate growth. The results also implied that the joint action of hydrogen bond and steric hindrance might be the inhibition mechanism of EMIM-Cl. Some six-membered rings in hydrate crystal large cage structures evolved from five-membered rings under the effect of EMIM, which partly contributed to the delay of hydrate formation.
Record ID
Keywords
EMIM-Cl, gas hydrate, hydrogen bonding, molecular dynamics simulation, steric hindrance
Subject
Suggested Citation
Xin G, Xu N, Li H, Yin F, Qi Y, Li S, Su X, Chen Y, Sun B. Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation. (2023). LAPSE:2023.8239
Author Affiliations
Xin G: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Xu N: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Li H: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Yin F: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Qi Y: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Li S: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Su X: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Chen Y: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China; CNOOC, Offshore Oil Engineering, Co., Ltd., Tianjin 300451, China
Sun B: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China [ORCID]
Xu N: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Li H: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Yin F: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Qi Y: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Li S: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Su X: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Chen Y: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China; CNOOC, Offshore Oil Engineering, Co., Ltd., Tianjin 300451, China
Sun B: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China [ORCID]
Journal Name
Energies
Volume
15
Issue
21
First Page
7928
Year
2022
Publication Date
2022-10-25
ISSN
1996-1073
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PII: en15217928, Publication Type: Journal Article
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LAPSE:2023.8239
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https://doi.org/10.3390/en15217928
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Feb 24, 2023
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